Chlorine in PDB 7h9u: Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864:
3.6.4.10;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864, PDB code: 7h9u was solved by L.Huang, W.Wang, Z.Zhu, Q.Li, M.Li, H.Zhou, Q.Xu, W.Wen, Q.Wang, F.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.76 / 1.94
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.35, 90.03, 100.65, 90, 90, 90
R / Rfree (%)	19 / 23

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864 (pdb code 7h9u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864, PDB code: 7h9u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:83.4 occ:0.61 CL A:8K2301 0.0 83.4 0.6 C3 A:8K2301 1.7 49.5 1.0 C2 A:8K2301 2.9 45.4 0.9 S1 A:8K2301 3.0 56.8 0.4 O A:HOH484 3.9 43.9 1.0 C1 A:8K2301 4.1 42.1 0.3 O A:HOH574 4.1 50.2 1.0 O A:HOH568 4.1 42.9 1.0 C A:8K2301 4.2 47.1 0.8 CD1 A:ILE81 4.4 46.8 1.0 O A:HOH535 4.7 34.1 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR12864 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:64.3 occ:1.00 CL A:8K2302 0.0 64.3 1.0 C3 A:8K2302 1.7 75.4 1.0 O A:HOH488 2.6 45.7 1.0 OD2 A:ASP93 2.8 33.7 1.0 C2 A:8K2302 2.9 73.3 1.0 S1 A:8K2302 3.0 102.3 1.0 CB A:THR184 3.5 32.9 1.0 CG2 A:THR184 3.7 31.2 1.0 O A:HOH485 3.8 28.5 1.0 CG A:ASP93 3.8 37.9 1.0 O A:HOH456 3.9 27.2 1.0 OG1 A:THR184 3.9 26.5 1.0 O A:HOH517 3.9 34.9 1.0 CA A:SER52 4.0 27.7 1.0 OD1 A:ASP93 4.1 34.0 1.0 C1 A:8K2302 4.1 70.8 1.0 OG A:SER52 4.1 33.4 1.0 CB A:ALA55 4.1 28.6 1.0 C A:8K2302 4.2 86.5 1.0 O A:ASN51 4.2 27.9 1.0 N A:SER52 4.3 26.6 1.0 C A:ASN51 4.4 29.5 1.0 O A:HOH463 4.5 36.3 1.0 CB A:SER52 4.6 31.9 1.0 O A:HOH560 4.8 40.0 1.0 CA A:THR184 4.9 29.0 1.0 CB A:ASN51 4.9 30.7 1.0

L.Huang, W.Wang, Z.Zhu, Q.Li, M.Li, H.Zhou, Q.Xu, W.Wen, Q.Wang, F.Yu. Novel Starting Points For Fragment-Based Drug Design Against Human Heat-Shock Protein 90 Identified Using Crystallographic Fragment Screening. Iucrj V. 12 177 2025.
ISSN: ESSN 2052-2525
PubMed: 39819741
DOI: 10.1107/S2052252524012247